1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one

C25H22FN5O2 — CID 160980264

IUPAC1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
SMILES[C-]#[N+]c1c(OC2CC2)cc(C)c(F)c1-c1c(-c2ccc3c(c2)C(CN)=NCC3=O)cnn1C
InChIInChI=1S/C25H22FN5O2/c1-13-8-21(33-15-5-6-15)24(28-2)22(23(13)26)25-18(11-30-31(25)3)14-4-7-16-17(9-14)19(10-27)29-12-20(16)32/h4,7-9,11,15H,5-6,10,12,27H2,1,3H3
InChIKeyLPWGHXHCAQLASF-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.24
Rot. Bonds5

About 1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one

1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one (PubChem CID 160980264) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
PubChem CID160980264
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
SMILES[C-]#[N+]c1c(OC2CC2)cc(C)c(F)c1-c1c(-c2ccc3c(c2)C(CN)=NCC3=O)cnn1C
InChIInChI=1S/C25H22FN5O2/c1-13-8-21(33-15-5-6-15)24(28-2)22(23(13)26)25-18(11-30-31(25)3)14-4-7-16-17(9-14)19(10-27)29-12-20(16)32/h4,7-9,11,15H,5-6,10,12,27H2,1,3H3
InChIKeyLPWGHXHCAQLASF-UHFFFAOYSA-N
XLogP4.24
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
CID 160742066
1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
CID 159585260
4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656020
1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
CID 162144609
1-(aminomethyl)-7-[5-(dimethylamino)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
CID 162128775
1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one
CID 159571018
1-[3-(4-bromo-1-methylpyrazol-5-yl)-5-cyclopropyloxy-2-fluoro-4-isocyanophenyl]-N,N-dimethylazetidin-3-amine
CID 172547143
1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one
CID 161021173
4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 172547110
4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 176640284
1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one
CID 157217123
1-(aminomethyl)-7-(6-methylimidazo[1,2-a]pyrazin-3-yl)-3H-isoquinolin-4-one
CID 157179463

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one?
The IUPAC name of 1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one (CID 160980264) is 1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one.
What is the SMILES notation for 1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one?
The canonical SMILES for 1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one is [C-]#[N+]c1c(OC2CC2)cc(C)c(F)c1-c1c(-c2ccc3c(c2)C(CN)=NCC3=O)cnn1C.
What is the InChIKey of 1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one?
The InChIKey is LPWGHXHCAQLASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-13-8-21(33-15-5-6-15)24(28-2)22(23(13)26)25-18(11-30-31(25)3)14-4-7-16-17(9-14)19(10-27)29-12-20(16)32/h4,7-9,11,15H,5-6,10,12,27H2,1,3H3.
What are the key properties of 1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one?
1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one has a molecular weight of 443.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-7-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one is sourced from PubChem (CID 160980264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).